Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

IF 0.9 Q4 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS Journal of Multiscale Modelling Pub Date : 2020-06-01 DOI:10.1142/s1756973720300014
Dung Nguyen-Trong, Cuong Nguyen-Chinh, Van Duong-Quoc
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引用次数: 20

Abstract

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electron...
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用密度泛函理论研究掺杂对块状AuCu晶格常数和电子结构的影响
本文研究了GGA-PBE、GGA-PBEsol、GGA-PW91、GGA-VWN-BP、LDA-PWC、LDA-VWN参数化交换相关泛函和Cu杂质浓度对其晶格和电子性能的影响。
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来源期刊
Journal of Multiscale Modelling
Journal of Multiscale Modelling MATHEMATICS, INTERDISCIPLINARY APPLICATIONS-
CiteScore
2.70
自引率
0.00%
发文量
9
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